1-[3-(4-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase编号: 342485
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(c2cc(N3CCC(NC[C@H]4[C@H]5C=C[C@H](C5)C4)CC3)ccc2)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)N1CCC(CC1)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C23H31N3O/c27-23-5-2-10-26(23)22-4-1-3-21(15-22)25-11-8-20(9-12-25)24-16-19-14-17-6-7-18(19)13-17/h1,3-4,6-7,15,17-20,24H,2,5,8-14,16H2/t17-,18+,19+/m1/s1
• InChIKey: YFGXQJMFJNSPLO-QYZOEREBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-(4-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• 别名: 1-[3-(4-{[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}-1-piperidinyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7688896
• LogD (pH = 7.4): -0.54051846
• Log P: 2.4719324
• 摩尔折射率: 111.0728 cm^3
• 极化性: 42.3516 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.89
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5