(3R,5S)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 712382
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2nc3c(cn2)CCC3)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H27N5O2/c25-18(22-12-17-21-11-13-4-3-5-16(13)23-17)14-8-15(10-20-9-14)19(26)24-6-1-2-7-24/h11,14-15,20H,1-10,12H2,(H,22,25)/t14-,15+/m1/s1
• InChIKey: OTOYALUVBRHULQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.172393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0826898
• LogD (pH = 7.4): -1.5343838
• Log P: 0.02677859
• 摩尔折射率: 98.1277 cm^3
• 极化性: 37.78465 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.1
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4