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

• ChemBase编号: 700319
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)cn(cc1)C(C)(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C21H36N4O2/c1-21(2,3)25-9-6-17(15-25)20(27)24-13-18(19(14-24)16-26)12-23-8-5-7-22(4)10-11-23/h6,9,15,18-19,26H,5,7-8,10-14,16H2,1-4H3/t18-,19-/m1/s1
• InChIKey: KNLPFYGWEAFHND-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0413816
• LogD (pH = 7.4): -1.4931175
• Log P: 0.59008324
• 摩尔折射率: 111.1772 cm^3
• 极化性: 42.470222 Å^3
• 极化表面积: 51.95 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: -0.26
• LOG S: -3.03
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 5