(3R,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 383673
• 分子式: C25H39N5O4
• 平均质量: 473.60826
• 单一同位素质量: 473.30020475
• SMILES: C1(=O)N(CCNC(=O)[C@H]2CN(C[C@H](C2)CN2CCCC2)Cc2cc(c(cc2)OC)OC)CCN1
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](CN2CCCC2)C[C@H](C1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C25H39N5O4/c1-33-22-6-5-19(14-23(22)34-2)15-29-17-20(16-28-9-3-4-10-28)13-21(18-29)24(31)26-7-11-30-12-8-27-25(30)32/h5-6,14,20-21H,3-4,7-13,15-18H2,1-2H3,(H,26,31)(H,27,32)/t20-,21-/m1/s1
• InChIKey: IRAAIVJEGYTUQS-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-1-(3,4-dimethoxybenzyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.75526
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.8717527
• LogD (pH = 7.4): -2.3284955
• Log P: 0.293591
• 摩尔折射率: 131.9379 cm^3
• 极化性: 51.103973 Å^3
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.15
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 8