(1R,5S,6S)-6-(morpholine-4-carbonyl)-3-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 750947
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)CC1=CC[C@@H](C(=C)C)CC1)C(=O)N1CCOCC1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)N1CCOCC1
• InChI: InChI=1S/C20H30N2O2/c1-14(2)16-5-3-15(4-6-16)11-21-12-17-18(13-21)19(17)20(23)22-7-9-24-10-8-22/h3,16-19H,1,4-13H2,2H3/t16-,17-,18+,19+/m1/s1
• InChIKey: DIGDZCDPENHMRV-YRXWBPOGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-(morpholine-4-carbonyl)-3-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-(morpholine-4-carbonyl)-3-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-azabicyclo[3.1.0]hexane
• 别名: (1R,5S,6S)-3-{[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}-6-(morpholin-4-ylcarbonyl)-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7331047
• LogD (pH = 7.4): -0.19508514
• Log P: 1.5198902
• 摩尔折射率: 96.9928 cm^3
• 极化性: 37.594646 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.0
• LOG S: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4