(3R,5S)-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 615545
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: n1c(c(sc1CCCNC(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)C)C
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H30N4O2S/c1-13-14(2)26-17(22-13)6-5-7-21-18(24)15-10-16(12-20-11-15)19(25)23-8-3-4-9-23/h15-16,20H,3-12H2,1-2H3,(H,21,24)/t15-,16+/m1/s1
• InChIKey: SNSXAYTXMUHVLO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.626432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3992107
• LogD (pH = 7.4): -0.92188835
• Log P: 0.6370693
• 摩尔折射率: 103.1329 cm^3
• 极化性: 39.917637 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.31
• LOG S: -3.08
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6