[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 617270
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cnc(nc1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C20H35N5O/c1-16(2)20-21-9-17(10-22-20)11-25-13-18(19(14-25)15-26)12-24-6-4-5-23(3)7-8-24/h9-10,16,18-19,26H,4-8,11-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: FHGCARQNLHBNSA-RTBURBONSA-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-(propan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2-isopropylpyrimidin-5-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-[(2-isopropylpyrimidin-5-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.182498
• LogD (pH = 7.4): -2.1181138
• Log P: 0.6798983
• 摩尔折射率: 107.8771 cm^3
• 极化性: 41.667805 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -0.36
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6