2-[(cyclopropylmethyl)sulfanyl]-1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 671856
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CSCC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)CSCC1CC1
• InChI: InChI=1S/C19H29N3O2S/c1-13-18(14(2)24-20-13)10-21-7-16-5-6-17(9-21)22(8-16)19(23)12-25-11-15-3-4-15/h15-17H,3-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: WVVHZBFFKMNAQS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-{[(cyclopropylmethyl)thio]acetyl}-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.72350335
• LogD (pH = 7.4): 1.0051745
• Log P: 1.5445935
• 摩尔折射率: 102.398 cm^3
• 极化性: 39.236664 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.75
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6