(1S,6R)-3-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 472020
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C20H27N3O4/c1-26-17-5-2-4-14-11-22(8-3-9-27-20(14)17)19(25)13-23-12-16-7-6-15(21-16)10-18(23)24/h2,4-5,15-16,21H,3,6-13H2,1H3/t15-,16+/m1/s1
• InChIKey: YDNWHGOPDHSDGH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-[2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.427687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.277342
• LogD (pH = 7.4): -2.4567094
• Log P: -0.06770804
• 摩尔折射率: 100.141 cm^3
• 极化性: 39.24384 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.29
• LOG S: -3.02
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3