(1R,4S)-4-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 724159
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C)C
• InChI: InChI=1S/C20H33N3O3/c1-17(2)18(3)6-7-20(17,16(25)26-18)15(24)23-10-8-19(9-11-23)14-21(4)12-13-22(19)5/h6-14H2,1-5H3/t18-,20+/m1/s1
• InChIKey: KNFHMWLSSRITEA-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-4-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1R,4S)-4-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
• 别名: (1R,4S)-4-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]-1,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.264574
• LogD (pH = 7.4): -0.6615317
• Log P: 0.93270165
• 摩尔折射率: 100.1547 cm^3
• 极化性: 39.68565 Å^3
• 极化表面积: 53.09 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: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.32
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 1