(2S,4S)-1-[2-(adamantan-1-ylsulfanyl)acetyl]-4-amino-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 816595
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CSC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSC12CC3CC(C2)CC(C1)C3)N
• InChI: InChI=1S/C18H29N3O2S/c1-20-17(23)15-5-14(19)9-21(15)16(22)10-24-18-6-11-2-12(7-18)4-13(3-11)8-18/h11-15H,2-10,19H2,1H3,(H,20,23)/t11?,12?,13?,14-,15-,18?/m0/s1
• InChIKey: JZMHDOJWCRQZCV-VMJZLSGTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[2-(adamantan-1-ylsulfanyl)acetyl]-4-amino-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[2-(adamantan-1-ylsulfanyl)acetyl]-4-amino-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-[(1-adamantylthio)acetyl]-4-amino-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.419122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8711073
• LogD (pH = 7.4): -1.6693065
• Log P: 0.06860206
• 摩尔折射率: 95.5691 cm^3
• 极化性: 37.98686 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.11
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4