(3R,4S)-4-cyclopropyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 744367
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(ncc(CN2C[C@H](C3CC3)[C@H](C2)N)cn1)N1CCCC1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C16H25N5/c17-15-11-20(10-14(15)13-3-4-13)9-12-7-18-16(19-8-12)21-5-1-2-6-21/h7-8,13-15H,1-6,9-11,17H2/t14-,15+/m1/s1
• InChIKey: GFZNGCZGWIFMIM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.717583
• LogD (pH = 7.4): -1.1334018
• Log P: 1.0821631
• 摩尔折射率: 85.4608 cm^3
• 极化性: 32.64019 Å^3
• 极化表面积: 58.28 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: 1.18
• LOG S: -1.3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4