[(3R,4R)-1-(3-ethoxybenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 726705
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)c2cc(OCC)ccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C
• InChI: InChI=1S/C21H33N3O3/c1-3-27-20-7-4-6-17(12-20)21(26)24-14-18(19(15-24)16-25)13-23-9-5-8-22(2)10-11-23/h4,6-7,12,18-19,25H,3,5,8-11,13-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: FOIFJVZZXILLFI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-ethoxybenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-ethoxybenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(3-ethoxybenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]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): -3.1987805
• LogD (pH = 7.4): -1.6494924
• Log P: 0.4317001
• 摩尔折射率: 108.9279 cm^3
• 极化性: 41.832554 Å^3
• 极化表面积: 56.25 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: 0.62
• LOG S: -2.47
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6