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

• ChemBase编号: 649113
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CCc3cscc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)CCc1ccsc1
• InChI: InChI=1S/C20H27N3O2S/c1-14-19(15(2)25-21-14)12-22-9-17-3-5-18(11-22)23(10-17)20(24)6-4-16-7-8-26-13-16/h7-8,13,17-18H,3-6,9-12H2,1-2H3/t17-,18+/m0/s1
• InChIKey: BZKIVUGUKWILLY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[3-(3-thienyl)propanoyl]-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): -0.21383686
• LogD (pH = 7.4): 1.5560682
• Log P: 2.31357
• 摩尔折射率: 104.3553 cm^3
• 极化性: 39.626083 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.13
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5