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

• ChemBase编号: 514760
• 分子式: C27H37N5O2
• 平均质量: 463.61498
• 单一同位素质量: 463.29472545
• SMILES: C1(=O)N(CCNC(=O)[C@H]2CN(C[C@H](C2)CN2CCCC2)Cc2cc3c(cc2)cccc3)CCN1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccc2c(c1)cccc2)NCCN1CCNC1=O
• InChI: InChI=1S/C27H37N5O2/c33-26(28-9-13-32-14-10-29-27(32)34)25-16-22(18-30-11-3-4-12-30)19-31(20-25)17-21-7-8-23-5-1-2-6-24(23)15-21/h1-2,5-8,15,22,25H,3-4,9-14,16-20H2,(H,28,33)(H,29,34)/t22-,25-/m1/s1
• InChIKey: OCYDEKJNKANVJM-RCZVLFRGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.761495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1780133
• LogD (pH = 7.4): -1.5724608
• Log P: 1.5984102
• 摩尔折射率: 135.4617 cm^3
• 极化性: 53.56793 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.64
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 8