methyl N-{2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}carbamate

• ChemBase编号: 534152
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CNC(=O)OC)C[C@H](C1)CC2
• Canonical SMILES: COC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H26N4O4/c1-11-15(12(2)25-19-11)10-20-7-13-4-5-14(9-20)21(8-13)16(22)6-18-17(23)24-3/h13-14H,4-10H2,1-3H3,(H,18,23)/t13-,14+/m0/s1
• InChIKey: HCOYGWBONJRRKS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}carbamate
• 别名: methyl (2-{(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-2-oxoethyl)carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.985535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7383246
• LogD (pH = 7.4): -0.9701426
• Log P: -0.23177256
• 摩尔折射率: 92.3537 cm^3
• 极化性: 35.198807 Å^3
• 极化表面积: 87.91 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: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.18
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5