[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 775588
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)c2cc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H31N3O2/c1-24-9-4-10-25(12-11-24)14-21-15-26(16-22(21)17-27)23(28)20-8-7-18-5-2-3-6-19(18)13-20/h2-3,5-8,13,21-22,27H,4,9-12,14-17H2,1H3/t21-,22-/m1/s1
• InChIKey: OWUXIMVMYQIYTI-FGZHOGPDSA-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-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2-naphthoyl)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): -2.4096484
• LogD (pH = 7.4): -0.8616185
• Log P: 1.2220402
• 摩尔折射率: 114.1663 cm^3
• 极化性: 45.00846 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.62
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4