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

• ChemBase编号: 655859
• 分子式: C18H29ClN4O2
• 平均质量: 368.90146
• 单一同位素质量: 368.19790387
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)n(cc(c1)Cl)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cc(cn1C)Cl
• InChI: InChI=1S/C18H29ClN4O2/c1-20-4-3-5-22(7-6-20)9-14-10-23(11-15(14)13-24)18(25)17-8-16(19)12-21(17)2/h8,12,14-15,24H,3-7,9-11,13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: ZBKIEXYGAKONNF-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5834043
• LogD (pH = 7.4): -2.0485919
• Log P: 0.060169414
• 摩尔折射率: 102.0539 cm^3
• 极化性: 38.850105 Å^3
• 极化表面积: 51.95 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: -1.06
• LOG S: -2.29
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 4