1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one

• ChemBase编号: 601743
• 分子式: C19H36N4O2
• 平均质量: 352.51474
• 单一同位素质量: 352.28382641
• SMILES: N1(C(=O)CCN2C[C@@H](O[C@@H](C2)C)C)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CCN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H36N4O2/c1-16-13-22(14-17(2)25-16)8-5-18(24)23-12-11-21(4)19(15-23)6-9-20(3)10-7-19/h16-17H,5-15H2,1-4H3/t16-,17+
• InChIKey: JJLCYPAQSQEIKV-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
• 别名: 4-{3-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]propanoyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.232878
• LogD (pH = 7.4): -2.1832914
• Log P: -0.042080954
• 摩尔折射率: 101.6906 cm^3
• 极化性: 40.017384 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.89
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3