[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 772011
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C
• InChI: InChI=1S/C20H33N3O2S/c1-3-5-19-10-16(15-26-19)20(25)23-12-17(18(13-23)14-24)11-22-7-4-6-21(2)8-9-22/h10,15,17-18,24H,3-9,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: UCVKRFMRGZDXQD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(5-propylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-propyl-3-thienyl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0767865
• LogD (pH = 7.4): -0.5217689
• Log P: 1.5480036
• 摩尔折射率: 109.0032 cm^3
• 极化性: 41.58509 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.96
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6