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

• ChemBase编号: 666903
• 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)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C28H37N3O/c1-2-29-28(32)26-15-24(30-27-22-11-18-10-19(13-22)14-23(27)12-18)17-31(26)16-21-8-5-7-20-6-3-4-9-25(20)21/h3-9,18-19,22-24,26-27,30H,2,10-17H2,1H3,(H,29,32)/t18?,19?,22?,23?,24-,26-,27?/m0/s1
• InChIKey: SXBFXZDUMRDJPI-NITYFSHHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.810395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6088996
• LogD (pH = 7.4): 1.223692
• Log P: 4.1272016
• 摩尔折射率: 129.0895 cm^3
• 极化性: 52.40041 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: -4.1
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5