3-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 760913
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C
• InChI: InChI=1S/C21H33N3O2/c1-15-19(2,3)16-6-7-20(15,14-16)18(26)24-12-8-21(9-13-24)17(25)22-10-5-11-23(21)4/h16H,1,5-14H2,2-4H3,(H,22,25)/t16-,20-/m0/s1
• InChIKey: GOYMEMYUPABIAQ-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-{[(1S*,4S*)-3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl]carbonyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.205465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2043828
• LogD (pH = 7.4): 0.5157536
• Log P: 1.0298492
• 摩尔折射率: 102.6485 cm^3
• 极化性: 40.19379 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.86
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1