(1R,7S)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-3-[2-(piperidin-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 383665
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: C12C(C(=O)N(Cc3n[nH]c(c3)C)C)[C@H]3O[C@]1(CN(C2=O)CCN1CCCCC1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCN1CCCCC1)O2)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C22H31N5O3/c1-15-12-16(24-23-15)13-25(2)20(28)18-17-6-7-22(30-17)14-27(21(29)19(18)22)11-10-26-8-4-3-5-9-26/h6-7,12,17-19H,3-5,8-11,13-14H2,1-2H3,(H,23,24)/t17-,18?,19?,22-/m0/s1
• InChIKey: RPRIAWXLCKHWPC-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-3-[2-(piperidin-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-3-[2-(piperidin-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-oxo-2-(2-piperidin-1-ylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.47732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7319684
• LogD (pH = 7.4): -0.9594163
• Log P: -0.025360499
• 摩尔折射率: 114.6557 cm^3
• 极化性: 43.554398 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.85
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6