8-{3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 710005
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCN1[C@@H]3C[C@H](C1)CC3)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCN1C[C@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C21H35N3O3/c1-16(2)5-9-24-15-21(27-20(24)26)7-11-22(12-8-21)19(25)6-10-23-14-17-3-4-18(23)13-17/h16-18H,3-15H2,1-2H3/t17-,18+/m1/s1
• InChIKey: YTKJNVTZNJNHOX-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{3-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 摩尔折射率: 104.6286 cm^3
• 极化性: 41.139202 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8378438
• LogD (pH = 7.4): -0.6866099
• Log P: 1.5833017

Provided by Chembridge

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.67