(2S,4R)-4-[(adamantan-2-yl)amino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 722737
• 分子式: C28H37N3O
• 平均质量: 431.61288
• 单一同位素质量: 431.29366282
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC2C3CC4CC2CC(C3)C4)C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C28H37N3O/c1-2-29-28(32)26-15-25(30-27-23-11-19-9-20(13-23)14-24(27)12-19)17-31(26)16-18-7-8-21-5-3-4-6-22(21)10-18/h3-8,10,19-20,23-27,30H,2,9,11-17H2,1H3,(H,29,32)/t19?,20?,23?,24?,25-,26+,27?/m1/s1
• InChIKey: MFXKFWKSOMFEDV-OOCWLSBTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(adamantan-2-yl)amino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(adamantan-2-ylamino)-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(2-adamantylamino)-N-ethyl-1-(2-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.76933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.75210106
• LogD (pH = 7.4): 1.2268764
• Log P: 4.1272016
• 摩尔折射率: 129.0895 cm^3
• 极化性: 52.39964 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: 5.18
• LOG S: -3.77
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5