N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-{1,3-dioxo-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide

• ChemBase编号: 547565
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC[C@@H]2[C@H]3C=C[C@H](C3)C2)CC1)CCn1nccc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1cccn1)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C27H31N5O3/c33-25(28-17-21-16-18-5-6-20(21)15-18)19-7-11-30(12-8-19)23-4-1-3-22-24(23)27(35)32(26(22)34)14-13-31-10-2-9-29-31/h1-6,9-10,18-21H,7-8,11-17H2,(H,28,33)/t18-,20+,21-/m1/s1
• InChIKey: PXMYOBAQJGRCEM-HLAWJBBLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-{1,3-dioxo-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-{1,3-dioxo-2-[2-(pyrazol-1-yl)ethyl]isoindol-4-yl}piperidine-4-carboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-{1,3-dioxo-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.306051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1624181
• LogD (pH = 7.4): 2.16267
• Log P: 2.1626732
• 摩尔折射率: 146.2889 cm^3
• 极化性: 49.937183 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -6.64
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7