N-[(3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 593940
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(ncc(CN2C[C@H]([C@H](NC(=O)C3CC3)C2)c2ccc(cc2)C)cn1)N(C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C22H29N5O/c1-15-4-6-17(7-5-15)19-13-27(14-20(19)25-21(28)18-8-9-18)12-16-10-23-22(24-11-16)26(2)3/h4-7,10-11,18-20H,8-9,12-14H2,1-3H3,(H,25,28)/t19-,20+/m0/s1
• InChIKey: VSETZJVQIKEFER-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.150201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42544726
• LogD (pH = 7.4): 2.1441855
• Log P: 2.654372
• 摩尔折射率: 112.5516 cm^3
• 极化性: 42.567135 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.96
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6