[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 847019
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H33N3O/c1-24-10-5-11-25(13-12-24)15-21-16-26(17-22(21)18-27)14-20-8-4-7-19-6-2-3-9-23(19)20/h2-4,6-9,21-22,27H,5,10-18H2,1H3/t21-,22-/m1/s1
• InChIKey: PYWDMTHHEDMCBD-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1-naphthylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.806267
• LogD (pH = 7.4): -2.4056966
• Log P: 1.8654445
• 摩尔折射率: 113.8372 cm^3
• 极化性: 45.611324 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.64
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5