(2S,4R)-4-(cyclooctylamino)-N-ethyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 485001
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC1CCCCCCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NC1CCCCCCC1
• InChI: InChI=1S/C26H37N3O/c1-2-27-26(30)25-17-23(28-22-14-6-4-3-5-7-15-22)19-29(25)18-21-13-10-12-20-11-8-9-16-24(20)21/h8-13,16,22-23,25,28H,2-7,14-15,17-19H2,1H3,(H,27,30)/t23-,25+/m1/s1
• InChIKey: GXWCIYHWIXNXII-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(cyclooctylamino)-N-ethyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(cyclooctylamino)-N-ethyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(cyclooctylamino)-N-ethyl-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.917748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0812117
• LogD (pH = 7.4): 1.865199
• Log P: 4.6398067
• 摩尔折射率: 123.8555 cm^3
• 极化性: 50.190018 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 5.67
• LOG S: -3.63
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5