[(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 533133
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)c2c(c(OC)ccc2)OC)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C21H32N2O4/c1-26-19-9-7-8-18(20(19)27-2)21(25)23-13-16(17(14-23)15-24)12-22-10-5-3-4-6-11-22/h7-9,16-17,24H,3-6,10-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: LOWVFSHHTGODRQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(2,3-dimethoxybenzoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1243124
• LogD (pH = 7.4): -1.0127407
• Log P: 1.3050764
• 摩尔折射率: 106.47 cm^3
• 极化性: 40.99309 Å^3
• 极化表面积: 62.24 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: 1.97
• LOG S: -3.63
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6