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

• ChemBase编号: 359079
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: N1(Cc2c3c(ccc2C)cccc3)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C24H35N3O/c1-19-8-9-20-6-3-4-7-23(20)24(19)17-27-15-21(22(16-27)18-28)14-26-11-5-10-25(2)12-13-26/h3-4,6-9,21-22,28H,5,10-18H2,1-2H3/t21-,22-/m1/s1
• InChIKey: NNZFTZNNJHSAPI-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-[(2-methylnaphthalen-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2-methylnaphthalen-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2-methyl-1-naphthyl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.325886
• LogD (pH = 7.4): -2.0867457
• Log P: 2.378866
• 摩尔折射率: 118.8784 cm^3
• 极化性: 47.375988 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: 2.53
• LOG S: -3.13
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5